cyclododecyl 2-(1-methylpyrrolidin-1-ium-1-yl)acetate

C19H36NO2+ — CID 6620919

IUPACcyclododecyl 2-(1-methylpyrrolidin-1-ium-1-yl)acetate
SMILESC[N+]1(CC(=O)OC2CCCCCCCCCCC2)CCCC1
InChIInChI=1S/C19H36NO2/c1-20(15-11-12-16-20)17-19(21)22-18-13-9-7-5-3-2-4-6-8-10-14-18/h18H,2-17H2,1H3/q+1
InChIKeyAKGQWHSLZGLQQQ-UHFFFAOYSA-N
MW310.50 g/mol
LogP4.44
Rot. Bonds3

About cyclododecyl 2-(1-methylpyrrolidin-1-ium-1-yl)acetate

cyclododecyl 2-(1-methylpyrrolidin-1-ium-1-yl)acetate (PubChem CID 6620919) has the molecular formula C19H36NO2+ and a molecular weight of 310.50 g/mol. Its IUPAC name is cyclododecyl 2-(1-methylpyrrolidin-1-ium-1-yl)acetate.

Molecular Properties

Compound Namecyclododecyl 2-(1-methylpyrrolidin-1-ium-1-yl)acetate
PubChem CID6620919
Molecular FormulaC19H36NO2+
Molecular Weight310.50 g/mol
Exact Mass310.27
IUPAC Namecyclododecyl 2-(1-methylpyrrolidin-1-ium-1-yl)acetate
SMILESC[N+]1(CC(=O)OC2CCCCCCCCCCC2)CCCC1
InChIInChI=1S/C19H36NO2/c1-20(15-11-12-16-20)17-19(21)22-18-13-9-7-5-3-2-4-6-8-10-14-18/h18H,2-17H2,1H3/q+1
InChIKeyAKGQWHSLZGLQQQ-UHFFFAOYSA-N
XLogP4.44
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.50
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

3,7-Dimethyloctyl 2-pyrrolidin-1-ylacetate
CID 2880101
1-[2-(Cyclododecyloxy)-2-oxoethyl]-1-methylpyrrolidinium
CID 16188604
Cyclododecyl 2-(piperidin-1-YL)acetate
CID 3753358
dodecyl-N,N-dimethylaminoacetate
CID 129378
Ethanaminium, 2-(dodecyloxy)-N,N,N-trimethyl-2-oxo-
CID 3036597
1-(2-(Cyclododecyloxy)-2-oxoethyl)-1-methylpiperidin-1-ium iodide
CID 44655086
Dodecyl-2-(2-oxopyrrolidin-1-yl)acetate
CID 10267479
Heptyl dibutylaminoacetate
CID 129820559
(2-Dodecoxy-2-oxoethyl)-dodecyl-dimethylazanium chloride
CID 131887004
Ethanaminium, 2-(hexadecyloxy)-N,N,N-trimethyl-2-oxo-
CID 4419200
Cyclododecyl pyrrolidin-1-ylacetate
CID 931561
Dodecyloxycarbonylmethyltriethylammonium chloride
CID 12573197

Frequently Asked Questions

What is the IUPAC name of cyclododecyl 2-(1-methylpyrrolidin-1-ium-1-yl)acetate?
The IUPAC name of cyclododecyl 2-(1-methylpyrrolidin-1-ium-1-yl)acetate (CID 6620919) is cyclododecyl 2-(1-methylpyrrolidin-1-ium-1-yl)acetate.
What is the SMILES notation for cyclododecyl 2-(1-methylpyrrolidin-1-ium-1-yl)acetate?
The canonical SMILES for cyclododecyl 2-(1-methylpyrrolidin-1-ium-1-yl)acetate is C[N+]1(CC(=O)OC2CCCCCCCCCCC2)CCCC1.
What is the InChIKey of cyclododecyl 2-(1-methylpyrrolidin-1-ium-1-yl)acetate?
The InChIKey is AKGQWHSLZGLQQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36NO2/c1-20(15-11-12-16-20)17-19(21)22-18-13-9-7-5-3-2-4-6-8-10-14-18/h18H,2-17H2,1H3/q+1.
What are the key properties of cyclododecyl 2-(1-methylpyrrolidin-1-ium-1-yl)acetate?
cyclododecyl 2-(1-methylpyrrolidin-1-ium-1-yl)acetate has a molecular weight of 310.50 g/mol, XLogP of 4.44, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclododecyl 2-(1-methylpyrrolidin-1-ium-1-yl)acetate is sourced from PubChem (CID 6620919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).